sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide

C25H24ClF9N5NaS3 — CID 159126513

IUPACsodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide
SMILESC/S(Cc1ccc(C(F)(F)F)nc1)=N\C#N.CSCc1ccc(C(F)(F)F)nc1.C[S-].FC(F)(F)c1ccc(CCl)cn1.[Na+]
InChIInChI=1S/C9H8F3N3S.C8H8F3NS.C7H5ClF3N.CH4S.Na/c1-16(15-6-13)5-7-2-3-8(14-4-7)9(10,11)12;1-13-5-6-2-3-7(12-4-6)8(9,10)11;8-3-5-1-2-6(12-4-5)7(9,10)11;1-2;/h2-4H,5H2,1H3;2-4H,5H2,1H3;1-2,4H,3H2;2H,1H3;/q;;;;+1/p-1
InChIKeyKGIPMOGBPMHNRR-UHFFFAOYSA-M
MW720.13 g/mol
LogP5.48
Rot. Bonds5

About sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide

sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide (PubChem CID 159126513) has the molecular formula C25H24ClF9N5NaS3 and a molecular weight of 720.13 g/mol. Its IUPAC name is sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide.

Molecular Properties

Compound Namesodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide
PubChem CID159126513
Molecular FormulaC25H24ClF9N5NaS3
Molecular Weight720.13 g/mol
Exact Mass719.06
IUPAC Namesodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide
SMILESC/S(Cc1ccc(C(F)(F)F)nc1)=N\C#N.CSCc1ccc(C(F)(F)F)nc1.C[S-].FC(F)(F)c1ccc(CCl)cn1.[Na+]
InChIInChI=1S/C9H8F3N3S.C8H8F3NS.C7H5ClF3N.CH4S.Na/c1-16(15-6-13)5-7-2-3-8(14-4-7)9(10,11)12;1-13-5-6-2-3-7(12-4-6)8(9,10)11;8-3-5-1-2-6(12-4-5)7(9,10)11;1-2;/h2-4H,5H2,1H3;2-4H,5H2,1H3;1-2,4H,3H2;2H,1H3;/q;;;;+1/p-1
InChIKeyKGIPMOGBPMHNRR-UHFFFAOYSA-M
XLogP5.48
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.13
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide?
The IUPAC name of sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide (CID 159126513) is sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide.
What is the SMILES notation for sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide?
The canonical SMILES for sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide is C/S(Cc1ccc(C(F)(F)F)nc1)=N\C#N.CSCc1ccc(C(F)(F)F)nc1.C[S-].FC(F)(F)c1ccc(CCl)cn1.[Na+].
What is the InChIKey of sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide?
The InChIKey is KGIPMOGBPMHNRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F3N3S.C8H8F3NS.C7H5ClF3N.CH4S.Na/c1-16(15-6-13)5-7-2-3-8(14-4-7)9(10,11)12;1-13-5-6-2-3-7(12-4-6)8(9,10)11;8-3-5-1-2-6(12-4-5)7(9,10)11;1-2;/h2-4H,5H2,1H3;2-4H,5H2,1H3;1-2,4H,3H2;2H,1H3;/q;;;;+1/p-1.
What are the key properties of sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide?
sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide has a molecular weight of 720.13 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(chloromethyl)-2-(trifluoromethyl)pyridine;methanethiolate;5-(methylsulfanylmethyl)-2-(trifluoromethyl)pyridine;[methyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-λ4-sulfanylidene]cyanamide is sourced from PubChem (CID 159126513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).